Mrv2104 06072104303D          

 18 21  0  0  0  0            999 V2000
   -4.1083   -0.4995    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8435    0.9622    0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216    1.0435    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -1.1160   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8262    1.2347   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -0.3454    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    1.4367    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.7705   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    1.2217    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -1.5554    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.5394   -0.9899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4916   -1.4644   -0.0654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6259   -0.6863    0.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9008    0.0901   -0.6110 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9460   -0.8609    1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4823    0.7148    0.4738 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.8095   -0.7751    0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9082   -1.3366    2.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
 13  4  1  6  0  0  0
 14  5  1  1  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11  9  1  1  0  0  0
  9 16  1  0  0  0  0
 12 10  1  1  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001465

> <DATABASE_NAME>
phytohub

> <SMILES>
O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCCN1C3

> <INCHI_IDENTIFIER>
InChI=1/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12-,13-,14+/s2

> <INCHI_KEY>
JYIJIIVLEOETIQ-IDAOPKJVNA-N

> <FORMULA>
C15H24N2O

> <MOLECULAR_WEIGHT>
248.37

> <EXACT_MASS>
248.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9982311960227461

> <JCHEM_AVERAGE_POLARIZABILITY>
28.04615264402782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.0759273119999997

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.75154362875031

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
71.4485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$